A parallel implementation of the density functional method: analytical energy gradients, DF quadrature and applications to chemisorption
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Abschlussarbeit Buch |
| Sprache: | German English |
| Veröffentlicht: |
1999
|
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | V, 236 S. graph. Darst. |
Internformat
MARC
| LEADER | 00000nam a2200000 c 4500 | ||
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| 001 | BV012905392 | ||
| 003 | DE-604 | ||
| 005 | 20000406 | ||
| 007 | t | ||
| 008 | 991209s1999 d||| m||| 00||| ger d | ||
| 016 | 7 | |a 958167699 |2 DE-101 | |
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| 035 | |a (DE-599)BVBBV012905392 | ||
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| 041 | 1 | |a ger |h eng | |
| 049 | |a DE-91 |a DE-29T |a DE-12 |a DE-188 | ||
| 100 | 1 | |a Staufer, Markus |e Verfasser |4 aut | |
| 245 | 1 | 0 | |a A parallel implementation of the density functional method |b analytical energy gradients, DF quadrature and applications to chemisorption |c Markus Staufer |
| 264 | 1 | |c 1999 | |
| 300 | |a V, 236 S. |b graph. Darst. | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 502 | |a München, Techn. Univ., Diss., 1999 | ||
| 650 | 7 | |a Chemisorption |2 swd | |
| 650 | 7 | |a Dichtefunktionalformalismus |2 swd | |
| 650 | 7 | |a Parallelverarbeitung |2 swd | |
| 655 | 7 | |0 (DE-588)4113937-9 |a Hochschulschrift |2 gnd-content | |
| 856 | 4 | 2 | |m DNB Datenaustausch |q application/pdf |u http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=008783914&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |3 Inhaltsverzeichnis |
| 943 | 1 | |a oai:aleph.bib-bvb.de:BVB01-008783914 | |
Datensatz im Suchindex
| _version_ | 1807865054626840576 |
|---|---|
| adam_text |
CONTENTS
LIST
OF
ABBREVIATIONS
V
1
INTRODUCTION
1
I
P
ARA
G
AUSS
7
2
ELECTRONIC
STRUCTURE
THEORY
9
2.1
THE
SCHRODINGER
EQUATION
.
9
2.2
DENSITY
FUNCTIONAL
THEORY
.
12
2.2.1
CONSTRAINED
SEARCH
.
12
2.2.2
THE
KOHN-SHAM
EQUATION
.
13
2.2.3
SPIN-POLARIZED
KOHN-SHAM
EQUATIONS
.
16
2.2.4
INTERPRETATION
OF
KOHN-SHAM
ORBITALS
AND
ORBITAL
ENERGIES
.
18
3
THE
LCGTO-DF
METHOD
21
3.1
INTRODUCING
A
BASIS
SET
.
22
3.2
FITTING
THE
CHARGE
DENSITY
.
25
3.3
THE
BASIS
SETS
.
28
3.4
SYMMETRY
CONSIDERATIONS
.
30
3.5
CALCULATION
OF
ANALYTICAL
INTEGRALS
.
33
3.6
THE
STRUCTURE
OF
P
ARA
G
AUSS
.
40
45
4
THE
DF
QUADRATURE
4.1
THE
FULLY
NUMERICAL
INTEGRATION
.
46
4.1.1
INTEGRATION
OF
MATRIX
ELEMENTS
.
46
4.1.2
CALCULATION
OF
THE
DENSITY
.
48
4.1.3
IMPLEMENTATION
.
50
4.2
EXCHANGE-CORRELATION
FUNCTIONALS
.
52
4.3
FITTING
EXCHANGE-CORRELATION
CONTRIBUTIONS
.
57
4.4
THE
NUMERICAL
INTEGRATION
GRID
.
60
4.4.1
BECKE
PARTITIONING
.
60
4.4.2
ONE-CENTER
INTEGRATION
.
63
4.4.3
GRID
PRUNING
.
66
4.4.4
SYMMETRY
OF
THE
INTEGRATION
GRID
.
69
4.4.5
DERIVATIVES
OF
THE
INTEGRATION
WEIGHTS
.
70
4.5
OUTLOOK
.
71
5
ANALYTICAL
ENERGY
GRADIENTS
73
5.1
THE
HELLMANN-FEYNMAN
THEOREM
.
74
5.2
SYMMETRIZATION
OF
GRADIENTS
.
75
5.3
DERIVATIVES
OF
THE
TOTAL
ENERGY
.
77
5.4
NUMERICAL
CONTRIBUTIONS
.
83
5.5
DERIVATIVES
OF
MATRIX
ELEMENTS
.
88
6
RELATIVISTIC
FORCES
93
6.1
THE
DOUGLAS-KROLL
TRANSFORMATION
.
93
6.2
EVALUATION
OF
MATRIX
ELEMENTS
IN
MOMENTUM
SPACE
.
99
6.3
DERIVATIVES
OF
RELATIVISTIC
MATRIX
ELEMENTS
.
101
6.4
IMPLEMENTATION
.
103
6.5
HANDLING
OF
TRIANGULAR
MATRICES
.
105
6.6
DISCUSSION
.
106
7
PARALLELIZATION
109
7.1
GENERAL
CONSIDERATIONS
.
109
7.2
PARALLELIZATION
IN
P
ARA
G
AUSS
.
114
7.2.1
SCF
PART
.
114
7.2.2
NUMERICAL
PARTS
.
116
7.2.3
INTEGRAL
PARTS
.
118
7.2.4
ANALYTICAL
ENERGY
GRADIENTS
.
119
7.2.5
RELATIVISTIC
FORCES
.120
7.3
PARALLEL
PERFORMANCE
.
125
7.3.1
NUMERICAL
INTEGRATION
.
127
7.3.2
ANALYTICAL
ENERGY
GRADIENTS
.
129
7.3.3
ENTIRE
PROGRAM
.
132
7.3.4
RELATIVISTIC
FORCES
.
135
7.4
DISCUSSION
.
139
11
APPLICATIONS
143
8
X-RAY
EMISSION
SPECTRA
OF
NO
ADSORBED
ON
RU(001)
145
8.1
INTRODUCTION
.
145
8.2
EXPERIMENTAL
BACKGROUND
.
147
8.3
COMPUTATIONAL
DETAILS
.
152
8.3.1
GENERAL
.
152
8.3.2
XES
SPECTRA
.
153
8.4
RESULTS
AND
DISCUSSION
.
155
8.4.1
GENERAL
REMARKS
.
155
8.4.2
INTERPRETATION
OF
THE
XES
INTENSITIES
.
159
8.4.3
XES
ENERGIES
.
171
8.5
SUMMARY
.
172
9
BENZENE
ADSORBED
ON
SI(001)
17S
9.1
INTRODUCTION
.
175
9.2
COMPUTATIONAL
DETAILS
.
177
9.2.1
GENERAL
.
177
9.2.2
CALCULATION
OF
VIBRATIONAL
NORMAL
MODES
.
179
9.3
RESULTS
AND
DISCUSSION
.
179
9.3.1
THE
TOTALLY
SYMMETRIC
MODES
.
182
9.3.2
THE
NON-SYMMETRIC
MODES
.
184
9.3.3
ISOTOPE
SHIFTS
.187
9.3.4
COUPLING
OF
SUBSTRATE
AND
ADSORBATE
MODES
.
189
9.4
SUMMARY
.
199
10
SUMMARY
201
A
FRAGMENT
ORBITAL
ANALYSIS
207
B
CALCULATION
OF
NORMAL
FREQUENCIES
209
C
BASIS
SETS
AND
INPUT
PARAMETER
211
C.L
GRID
PARAMETERS
.
211
C.2
BASIS
SETS
.
211
C.3
INPUT
GEOMETRIES
.
217 |
| any_adam_object | 1 |
| author | Staufer, Markus |
| author_facet | Staufer, Markus |
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| author_sort | Staufer, Markus |
| author_variant | m s ms |
| building | Verbundindex |
| bvnumber | BV012905392 |
| ctrlnum | (OCoLC)247046128 (DE-599)BVBBV012905392 |
| format | Thesis Book |
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| illustrated | Illustrated |
| indexdate | 2024-08-20T00:41:09Z |
| institution | BVB |
| language | German English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-008783914 |
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| owner_facet | DE-91 DE-BY-TUM DE-29T DE-12 DE-188 |
| physical | V, 236 S. graph. Darst. |
| publishDate | 1999 |
| publishDateSearch | 1999 |
| publishDateSort | 1999 |
| record_format | marc |
| spelling | Staufer, Markus Verfasser aut A parallel implementation of the density functional method analytical energy gradients, DF quadrature and applications to chemisorption Markus Staufer 1999 V, 236 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier München, Techn. Univ., Diss., 1999 Chemisorption swd Dichtefunktionalformalismus swd Parallelverarbeitung swd (DE-588)4113937-9 Hochschulschrift gnd-content DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=008783914&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Staufer, Markus A parallel implementation of the density functional method analytical energy gradients, DF quadrature and applications to chemisorption Chemisorption swd Dichtefunktionalformalismus swd Parallelverarbeitung swd |
| subject_GND | (DE-588)4113937-9 |
| title | A parallel implementation of the density functional method analytical energy gradients, DF quadrature and applications to chemisorption |
| title_auth | A parallel implementation of the density functional method analytical energy gradients, DF quadrature and applications to chemisorption |
| title_exact_search | A parallel implementation of the density functional method analytical energy gradients, DF quadrature and applications to chemisorption |
| title_full | A parallel implementation of the density functional method analytical energy gradients, DF quadrature and applications to chemisorption Markus Staufer |
| title_fullStr | A parallel implementation of the density functional method analytical energy gradients, DF quadrature and applications to chemisorption Markus Staufer |
| title_full_unstemmed | A parallel implementation of the density functional method analytical energy gradients, DF quadrature and applications to chemisorption Markus Staufer |
| title_short | A parallel implementation of the density functional method |
| title_sort | a parallel implementation of the density functional method analytical energy gradients df quadrature and applications to chemisorption |
| title_sub | analytical energy gradients, DF quadrature and applications to chemisorption |
| topic | Chemisorption swd Dichtefunktionalformalismus swd Parallelverarbeitung swd |
| topic_facet | Chemisorption Dichtefunktionalformalismus Parallelverarbeitung Hochschulschrift |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=008783914&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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